ACCESSION: MSBNK-Washington_State_Univ-BML00153
RECORD_TITLE: 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate; LC-ESI-QTOF; MS2; CE 40 ev; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.332

CH$NAME: 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₃₄O₁₈
CH$EXACT_MASS: 742.174514
CH$SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3
CH$LINK: CHEMSPIDER 2942098
CH$LINK: PUBCHEM CID:3710744
CH$LINK: INCHIKEY JDAPIOVVXOAJOM-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 615
MS$FOCUSED_ION: PRECURSOR_M/Z 801.1878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0000009000-c03813a0ef8d9f4fc751
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  176.2507 31 9
  179.4274 23 6
  190.9852 27 7
  217.0051 31 9
  243.9458 36 10
  244.0758 30 8
  249.7471 37 10
  284.029 105 29
  284.0575 20 6
  285.043 88 24
  285.6377 27 7
  369.0668 64 18
  513.1095 77 21
  555.0997 23 6
  557.2129 31 9
  573.1146 157 44
  615.0076 43 12
  615.1335 3598 999
  615.243 62 17
  615.2794 44 12
  615.3611 68 19
  615.4308 23 6
  615.4925 24 7
  615.5513 20 6
  615.604 26 7
  615.7055 45 12
  615.7463 45 12
  615.8087 30 8
  615.8867 46 13
  615.9674 54 15
  616.0854 26 7
  616.1253 41 11
  616.2097 30 8
  616.3293 35 10
  616.3922 33 9
  616.4703 21 6
  616.5805 22 6
  616.7354 35 10
  616.9719 21 6
  617.0586 21 6
  617.2406 20 6
  617.2935 21 6
  617.5154 21 6
  618.5349 25 7
  657.1479 353 98
  657.2185 27 7
  788.9041 21 6
//